2972
  -OEChem-09272320583D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.3620   -1.9920    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.4496    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    0.5250    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.7221   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.7974    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    1.6889   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -1.9789   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    0.6114    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.4673    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.7482   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    2.6029   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -2.8780    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -1.8909    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.1584   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.2645    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.6385   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.0095   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    2.6819   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -2.7141   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
11 0.15
18 0.15
19 0.45
2 -0.57
3 -0.57
4 -0.04
5 0.09
6 -0.05
7 0.14
8 0.37
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 cation
6 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000B9C00000001

> <PUBCHEM_MMFF94_ENERGY>
25.378

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11826105605529468280
16945 1 18410575088995248804
18185500 45 18410572919999568253
193761 8 17617940227396269249
21040471 1 18410575063220092324
23235685 24 18410568496199408896
23552423 10 18045789987578107174
241688 4 17905328424985887488
2748010 2 18121217575959772076
5084963 1 17841985594442985651
66348 1 18411702062638374350

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3
2.19
0.59
0.28
0.48
0
-0.22
-0.01
0.19
0.01
0.03
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.874

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$